(2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide

C28H28ClF2N5O5 — CID 155177391

About (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide

(2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide (PubChem CID 155177391) has the molecular formula C28H28ClF2N5O5 and a molecular weight of 588.01 g/mol. Its IUPAC name is (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide.

Molecular Properties

• Compound Name: (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide
• PubChem CID: 155177391
• Molecular Formula: C28H28ClF2N5O5
• Molecular Weight: 588.01 g/mol
• Exact Mass: 587.17
• IUPAC Name: (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide
• SMILES: CC(C)OCCN(C=O)/C=C(/C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1)C(=O)N(C)c1ccc(F)cc1
• InChI: InChI=1S/C28H28ClF2N5O5/c1-17(2)40-13-12-36(16-37)15-21(28(39)35(3)20-7-4-18(30)5-8-20)27(38)34-19-6-9-23(22(31)14-19)41-24-10-11-33-26(32)25(24)29/h4-11,14-17H,12-13H2,1-3H3,(H2,32,33)(H,34,38)/b21-15-
• InChIKey: VYWCDAVWDXISDN-QNGOZBTKSA-N
• XLogP: 4.76
• TPSA: 127.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.01
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?

The IUPAC name of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide (CID 155177391) is (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide.

What is the SMILES notation for (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?

The canonical SMILES for (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide is CC(C)OCCN(C=O)/C=C(/C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1)C(=O)N(C)c1ccc(F)cc1.

What is the InChIKey of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?

The InChIKey is VYWCDAVWDXISDN-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H28ClF2N5O5/c1-17(2)40-13-12-36(16-37)15-21(28(39)35(3)20-7-4-18(30)5-8-20)27(38)34-19-6-9-23(22(31)14-19)41-24-10-11-33-26(32)25(24)29/h4-11,14-17H,12-13H2,1-3H3,(H2,32,33)(H,34,38)/b21-15-.

What are the key properties of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?

(2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide has a molecular weight of 588.01 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide is sourced from PubChem (CID 155177391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).